data_97F
# 
_chem_comp.id                                    97F 
_chem_comp.name                                  "(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-10 
_chem_comp.pdbx_modified_date                    2023-03-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        388.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     97F 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7X6T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
97F C10  C1  C 0 1 Y N N -8.226  -6.456 -0.047 0.699  1.487  0.005  C10  97F 1  
97F C13  C2  C 0 1 Y N N -5.833  -7.632 -0.764 2.388  3.686  -0.041 C13  97F 2  
97F C15  C3  C 0 1 Y N N -7.436  -7.033 0.928  2.085  1.307  -0.027 C15  97F 3  
97F C17  C4  C 0 1 Y N N -7.532  -5.834 2.981  3.963  -0.071 -0.055 C17  97F 4  
97F C20  C5  C 0 1 Y N N -7.045  -3.566 4.484  6.716  -0.337 -0.095 C20  97F 5  
97F C21  C6  C 0 1 Y N N -7.926  -4.530 4.950  6.047  -0.268 1.113  C21  97F 6  
97F C22  C7  C 0 1 Y N N -8.157  -5.667 4.203  4.672  -0.135 1.136  C22  97F 7  
97F C28  C8  C 0 1 Y N N -11.855 -3.447 -1.188 -0.295 -3.355 0.043  C28  97F 8  
97F C01  C9  C 0 1 N N N -13.656 -7.716 4.025  -4.423 1.487  1.566  C01  97F 9  
97F C02  C10 C 0 1 N N R -12.365 -7.112 3.475  -4.378 0.964  0.129  C02  97F 10 
97F C03  C11 C 0 1 N N N -11.629 -6.442 4.625  -5.774 0.933  -0.438 C03  97F 11 
97F C07  C12 C 0 1 Y N N -11.716 -5.803 1.411  -2.440 -0.570 0.086  C07  97F 12 
97F C08  C13 C 0 1 Y N N -10.452 -6.347 1.258  -1.598 0.508  0.063  C08  97F 13 
97F C09  C14 C 0 1 Y N N -9.585  -5.866 0.239  -0.205 0.312  0.031  C09  97F 14 
97F C11  C15 C 0 1 Y N N -7.823  -6.478 -1.375 0.171  2.777  0.019  C11  97F 15 
97F C12  C16 C 0 1 Y N N -6.623  -7.053 -1.742 1.016  3.867  -0.004 C12  97F 16 
97F C14  C17 C 0 1 Y N N -6.235  -7.610 0.560  2.922  2.412  -0.050 C14  97F 17 
97F C18  C18 C 0 1 Y N N -6.660  -4.860 2.508  4.637  -0.140 -1.266 C18  97F 18 
97F C19  C19 C 0 1 Y N N -6.412  -3.718 3.268  6.011  -0.273 -1.283 C19  97F 19 
97F C25  C20 C 0 1 Y N N -12.084 -4.805 0.496  -1.886 -1.873 0.077  C25  97F 20 
97F C29  C21 C 0 1 N N N -11.208 -2.727 -2.377 1.054  -4.026 0.008  C29  97F 21 
97F N04  N1  N 0 1 N N N -10.867 -7.317 5.485  -6.490 2.072  -0.528 N04  97F 22 
97F N06  N2  N 0 1 N N N -12.691 -6.166 2.423  -3.817 -0.389 0.119  N06  97F 23 
97F N23  N3  N 0 1 Y N N -9.984  -4.936 -0.621 0.307  -0.901 0.022  N23  97F 24 
97F N24  N4  N 0 1 Y N N -11.252 -4.418 -0.442 -0.523 -2.024 0.045  N24  97F 25 
97F N26  N5  N 0 1 Y N N -13.221 -4.089 0.373  -2.407 -3.088 0.093  N26  97F 26 
97F N27  N6  N 0 1 Y N N -13.048 -3.254 -0.678 -1.458 -3.957 0.073  N27  97F 27 
97F O05  O1  O 0 1 N N N -11.666 -5.259 4.819  -6.253 -0.116 -0.814 O05  97F 28 
97F O16  O2  O 0 1 N N N -7.840  -7.024 2.269  2.610  0.054  -0.036 O16  97F 29 
97F H131 H1  H 0 0 N N N -4.900  -8.103 -1.035 3.043  4.544  -0.060 H131 97F 30 
97F H201 H2  H 0 0 N N N -6.852  -2.686 5.080  7.791  -0.440 -0.111 H201 97F 31 
97F H211 H3  H 0 0 N N N -8.430  -4.391 5.895  6.599  -0.318 2.040  H211 97F 32 
97F H221 H4  H 0 0 N N N -8.828  -6.428 4.574  4.150  -0.081 2.080  H221 97F 33 
97F H012 H5  H 0 0 N N N -13.415 -8.434 4.823  -3.413 1.509  1.976  H012 97F 34 
97F H013 H6  H 0 0 N N N -14.291 -6.915 4.432  -4.840 2.494  1.573  H013 97F 35 
97F H011 H7  H 0 0 N N N -14.192 -8.234 3.216  -5.047 0.831  2.172  H011 97F 36 
97F H021 H8  H 0 0 N N N -11.738 -7.920 3.071  -3.754 1.620  -0.478 H021 97F 37 
97F H081 H9  H 0 0 N N N -10.124 -7.139 1.915  -2.003 1.509  0.069  H081 97F 38 
97F H111 H10 H 0 0 N N N -8.457  -6.039 -2.131 -0.899 2.922  0.048  H111 97F 39 
97F H121 H11 H 0 0 N N N -6.306  -7.051 -2.774 0.605  4.866  0.007  H121 97F 40 
97F H141 H12 H 0 0 N N N -5.602  -8.050 1.316  3.993  2.277  -0.080 H141 97F 41 
97F H181 H13 H 0 0 N N N -6.175  -4.988 1.552  4.087  -0.091 -2.194 H181 97F 42 
97F H191 H14 H 0 0 N N N -5.731  -2.960 2.908  6.537  -0.327 -2.225 H191 97F 43 
97F H292 H15 H 0 0 N N N -11.908 -1.980 -2.779 1.352  -4.187 -1.028 H292 97F 44 
97F H291 H16 H 0 0 N N N -10.287 -2.225 -2.045 1.789  -3.391 0.503  H291 97F 45 
97F H293 H17 H 0 0 N N N -10.964 -3.460 -3.160 0.996  -4.985 0.523  H293 97F 46 
97F H042 H18 H 0 0 N N N -10.358 -6.939 6.258  -6.107 2.911  -0.228 H042 97F 47 
97F H041 H19 H 0 0 N N N -10.848 -8.301 5.307  -7.389 2.052  -0.893 H041 97F 48 
97F H061 H20 H 0 0 N N N -12.957 -5.316 2.878  -4.407 -1.159 0.135  H061 97F 49 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
97F C29 C28  SING N N 1  
97F C12 C11  DOUB Y N 2  
97F C12 C13  SING Y N 3  
97F C11 C10  SING Y N 4  
97F C28 N27  DOUB Y N 5  
97F C28 N24  SING Y N 6  
97F C13 C14  DOUB Y N 7  
97F N27 N26  SING Y N 8  
97F N23 N24  SING Y N 9  
97F N23 C09  DOUB Y N 10 
97F N24 C25  SING Y N 11 
97F C10 C09  SING N N 12 
97F C10 C15  DOUB Y N 13 
97F C09 C08  SING Y N 14 
97F N26 C25  DOUB Y N 15 
97F C25 C07  SING Y N 16 
97F C14 C15  SING Y N 17 
97F C15 O16  SING N N 18 
97F C08 C07  DOUB Y N 19 
97F C07 N06  SING N N 20 
97F O16 C17  SING N N 21 
97F N06 C02  SING N N 22 
97F C18 C17  DOUB Y N 23 
97F C18 C19  SING Y N 24 
97F C17 C22  SING Y N 25 
97F C19 C20  DOUB Y N 26 
97F C02 C01  SING N N 27 
97F C02 C03  SING N N 28 
97F C22 C21  DOUB Y N 29 
97F C20 C21  SING Y N 30 
97F C03 O05  DOUB N N 31 
97F C03 N04  SING N N 32 
97F C13 H131 SING N N 33 
97F C20 H201 SING N N 34 
97F C21 H211 SING N N 35 
97F C22 H221 SING N N 36 
97F C01 H012 SING N N 37 
97F C01 H013 SING N N 38 
97F C01 H011 SING N N 39 
97F C02 H021 SING N N 40 
97F C08 H081 SING N N 41 
97F C11 H111 SING N N 42 
97F C12 H121 SING N N 43 
97F C14 H141 SING N N 44 
97F C18 H181 SING N N 45 
97F C19 H191 SING N N 46 
97F C29 H292 SING N N 47 
97F C29 H291 SING N N 48 
97F C29 H293 SING N N 49 
97F N04 H042 SING N N 50 
97F N04 H041 SING N N 51 
97F N06 H061 SING N N 52 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
97F InChI            InChI                1.03  "InChI=1S/C21H20N6O2/c1-13(20(22)28)23-18-12-17(26-27-14(2)24-25-21(18)27)16-10-6-7-11-19(16)29-15-8-4-3-5-9-15/h3-13,23H,1-2H3,(H2,22,28)/t13-/m1/s1" 
97F InChIKey         InChI                1.03  KJEVFPWGGUKRKQ-CYBMUJFWSA-N                                                                                                                            
97F SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O"                                                                                                  
97F SMILES           CACTVS               3.385 "C[CH](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O"                                                                                                    
97F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2N[C@H](C)C(=O)N)c3ccccc3Oc4ccccc4"                                                                                                     
97F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2NC(C)C(=O)N)c3ccccc3Oc4ccccc4"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           97F 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
97F "Create component" 2022-03-10 PDBJ 
97F "Initial release"  2023-03-22 RCSB 
# 
